[Pw_forum] vc-relax doesn't seem to converged.

[Mofrad, Amir Mehdi (MU-Student)]

Dear all QE users and developers,


So far I have been doing scf calculations on one unit cell of a specific type of zeolite (which is called SOD) and I have been getting some good results. However, recently I wanted to extend my calculations on more than one unit cell (2x1x1 for instance). The problem is when I do vc-relax it does not optimize the cell nor the internal coordinates of atoms. I put my input file in case you might need to take a look at. Any help would be thoroughly appreciated.


&CONTROL
 calculation = 'vc-relax' ,
 restart_mode = 'from_scratch' ,
 wf_collect = .true. ,
 outdir = './scratch' ,
 wfcdir = './scratch' ,
 pseudo_dir = '/global/espresso/pseudo' ,
 prefix = 'SOD' ,
 verbosity = 'high' ,
 etot_conv_thr = 1e-5 ,
 forc_conv_thr = 1e-4 ,
 nstep = 50 ,
 tstress = .true. ,
 tprnfor = .true. ,

 /

&SYSTEM
                       ibrav = 0,
                         nat = 70,
                        ntyp = 2,
                     ecutwfc = 31 ,
                     ecutrho = 310 ,


/
&ELECTRONS
            electron_maxstep = 100,
                    conv_thr = 3e-8 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
&IONS
   ion_dynamics = 'bfgs' ,
   trust_radius_ini = 0.5 ,
/
&CELL
    cell_dynamics='bfgs',
    cell_factor=5,
/

CELL_PARAMETERS angstrom
 18.0000   0.00000   0.00000
 0.00000   9.00000   0.00000
 0.00000   0.00000   9.00000
ATOMIC_SPECIES
 Si   28.08600 Si.pz-n-rrkjus_psl.0.1.UPF
 O    15.99940 O.pz-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS angstrom
 O   1.31516   4.48250   7.64983
Si   2.24125   4.48250   0.00000
 O   4.48250   1.31517   7.64983
 O   7.64983   4.48250   7.64983
 O   4.48250   7.64983   7.64983
 O   1.31517   4.48250   1.31517
 O   4.48250   1.31517   1.31517
 O   7.64983   4.48250   1.31517
 O   4.48250   7.64983   1.31517
 O   7.64983   1.31517   4.48250
 O   7.64983   7.64983   4.48250
 O   1.31516   7.64983   4.48250
 O   1.31517   1.31517   4.48250
 O   5.79767  -0.00000   3.16733
 O  -0.00000   5.79767   3.16733
 O   3.16733  -0.00000   3.16733
 O  -0.00000   3.16733   3.16733
 O   5.79767  -0.00000   5.79767
 O  -0.00000   5.79767   5.79767
 O   3.16733  -0.00000   5.79767
 O  -0.00000   3.16733   5.79767
 O   3.16733   5.79767   0.00000
 O   3.16733   3.16733   0.00000
 O   5.79767   3.16733   0.00000
 O   5.79767   5.79767   0.00000
Si   4.48250   2.24125   0.00000
Si   6.72375   4.48250   0.00000
Si   4.48250   6.72375   0.00000
Si  -0.00000   2.24125   4.48250
Si   6.72375  -0.00000   4.48250
Si  -0.00000   6.72375   4.48250
Si   2.24125  -0.00000   4.48250
Si   4.48250  -0.00000   2.24125
Si  -0.00000   4.48250   2.24125
 O  10.28017   4.48250   7.64983
Si  11.20625   4.48250   0.00000
 O  13.44750   1.31517   7.64983
 O  16.61483   4.48250   7.64983
 O  13.44750   7.64983   7.64983
 O  10.28017   4.48250   1.31517
 O  13.44750   1.31517   1.31517
 O  16.61483   4.48250   1.31517
 O  13.44750   7.64983   1.31517
 O  16.61483   1.31517   4.48250
 O  16.61483   7.64983   4.48250
 O  10.28017   7.64983   4.48250
 O  10.28017   1.31517   4.48250
 O  14.76267  -0.00000   3.16733
 O   8.96500   5.79767   3.16733
 O  12.13233  -0.00000   3.16733
 O   8.96500   3.16733   3.16733
 O  14.76267  -0.00000   5.79767
 O   8.96500   5.79767   5.79767
 O  12.13233  -0.00000   5.79767
 O   8.96500   3.16733   5.79767
 O  12.13233   5.79767   0.00000
 O  12.13233   3.16733   0.00000
 O  14.76267   3.16733   0.00000
 O  14.76267   5.79767   0.00000
Si  13.44750   2.24125   0.00000
Si  15.68875   4.48250   0.00000
Si  13.44750   6.72375   0.00000
Si   8.96500   2.24125   4.48250
Si  15.68875  -0.00000   4.48250
Si   8.96500   6.72375   4.48250
Si  11.20625  -0.00000   4.48250
Si  13.44750  -0.00000   6.72375
Si   8.96500   4.48250   6.72375
Si  13.44750  -0.00000   2.24125
Si   8.96500   4.48250   2.24125

K_POINTS automatic
2 2 2 1 1 1


Best,


Amir M. Mofrad

University of Missouri
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